GENERAL INFO

Title: 000047885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -845.839889064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4690 -0.8120 0.1032 1.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1280 -111.0940 -129.8619 0.2408 0.0121 0.1987

JOB |

Energies

Energy Value Units
SCF Done: -845.839869230 Eh
Zero-point correction 0.295872 Eh
Thermal correction to Energy 0.312605 Eh
Thermal correction to Enthalpy 0.313549 Eh
Thermal correction to Gibbs Free Energy 0.252577 Eh
Sum of electronic and zero-point Energies -845.543997 Eh
Sum of electronic and thermal Energies -845.527265 Eh
Sum of electronic and thermal Enthalpies -845.526320 Eh
Sum of electronic and thermal Free Energies -845.587292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4462 0.8542 0.0818 1.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1912 -111.0844 -129.8003 -0.2833 -0.4392 -0.9723

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